S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate

C11H12N4OS — CID 170480242

IUPACS-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ncnc2nc[nH]c12
InChIInChI=1S/C11H12N4OS/c1-8(16)17-5-3-2-4-9-10-11(14-6-12-9)15-7-13-10/h2,4,6-7H,3,5H2,1H3,(H,12,13,14,15)
InChIKeyPNISRQVITFBHRV-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.04
Rot. Bonds4

About S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate

S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate (PubChem CID 170480242) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate
PubChem CID170480242
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameS-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ncnc2nc[nH]c12
InChIInChI=1S/C11H12N4OS/c1-8(16)17-5-3-2-4-9-10-11(14-6-12-9)15-7-13-10/h2,4,6-7H,3,5H2,1H3,(H,12,13,14,15)
InChIKeyPNISRQVITFBHRV-UHFFFAOYSA-N
XLogP2.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid
CID 100923821
S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate
CID 170480252
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
6-chloro-7H-purine;propan-2-one
CID 87503855
(NE)-N-(7H-purin-6-ylmethylidene)hydroxylamine
CID 137012777
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate
CID 170481198
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
CID 170480704
2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
CID 170480181
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate
CID 77075022
diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate
CID 54610925

Frequently Asked Questions

What is the IUPAC name of S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate (CID 170480242) is S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ncnc2nc[nH]c12.
What is the InChIKey of S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate?
The InChIKey is PNISRQVITFBHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-8(16)17-5-3-2-4-9-10-11(14-6-12-9)15-7-13-10/h2,4,6-7H,3,5H2,1H3,(H,12,13,14,15).
What are the key properties of S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate?
S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate has a molecular weight of 248.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).